GENERAL INFO

Title: 000240381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Br2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1021.37451315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9961 -0.6406 -0.3232 8.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3978 -176.9192 -162.9109 -8.2319 -3.4063 -1.9227

JOB |

Energies

Energy Value Units
SCF Done: -1021.37444434 Eh
Zero-point correction 0.350648 Eh
Thermal correction to Energy 0.374838 Eh
Thermal correction to Enthalpy 0.375782 Eh
Thermal correction to Gibbs Free Energy 0.292362 Eh
Sum of electronic and zero-point Energies -1021.023797 Eh
Sum of electronic and thermal Energies -1020.999607 Eh
Sum of electronic and thermal Enthalpies -1020.998663 Eh
Sum of electronic and thermal Free Energies -1021.082083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0136 -0.3513 -0.3242 8.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0848 -176.4158 -162.7527 -5.8957 -3.1816 0.7241

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